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[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID a8da36f7-7e29-4639-9b73-2e19f478082d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)CO)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)CO)O)O)O)O)O
InChI InChI=1S/C48H78O19/c1-21-29(53)32(56)35(59)39(62-21)65-37-34(58)31(55)26(19-50)64-41(37)67-42(61)48-14-12-43(2,3)16-23(48)22-8-9-28-44(4)17-24(52)38(66-40-36(60)33(57)30(54)25(18-49)63-40)45(5,20-51)27(44)10-11-47(28,7)46(22,6)13-15-48/h8,21,23-41,49-60H,9-20H2,1-7H3/t21-,23-,24-,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
InChI Key IYMDTUUDLAHXGD-NDQJOVDZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O19
Molecular Weight 959.10 g/mol
Exact Mass 958.51373025 g/mol
Topological Polar Surface Area (TPSA) 315.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.89
H-Bond Acceptor 19
H-Bond Donor 12
Rotatable Bonds 9

Synonyms

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RefChem:175144
((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl) (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
(2R,3S,4R,5S,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl (4as,6ar,6BR,8as,9R,10R,11R,12as,12BR,14BS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-(((2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
(2R,3S,4R,5S,6S)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl (4as,6ar,6BR,8as,9R,10R,11R,12as,12BR,14BS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-{[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Polygalasaponin LII
PolygalasaponinII
HY-N8112
FS-7387
DA-76978
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8871 88.71%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8580 85.80%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.8121 81.21%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate - 0.6490 64.90%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8587 85.87%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.6570 65.70%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7662 76.62%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8500 85.00%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.6510 65.10%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7795 77.95%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding - 0.5694 56.94%
Glucocorticoid receptor binding + 0.7173 71.73%
Aromatase binding + 0.5984 59.84%
PPAR gamma + 0.7842 78.42%
Honey bee toxicity - 0.7171 71.71%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6550 65.50%
Fish aquatic toxicity + 0.9411 94.11%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.24% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 98.55% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.91% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.10% 97.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.06% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.80% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.90% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.89% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.39% 96.77%
CHEMBL2581 P07339 Cathepsin D 86.31% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.54% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.45% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.08% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.92% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.32% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.58% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.81% 96.61%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.52% 86.92%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.52% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.57% 94.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Polygala japonica

Cross-Links

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PubChem 11766431
LOTUS LTS0019082
wikiData Q105122816